Hi, all,
recently I am checking energy conservation of the program sander and
pmemd. I use the topology and restart file in amber9/benchmark/jac. I
turned off the temperature and pressure coupling. Shake is also turned
off. But I found the total energy of the isolated system drops gradually.
Who can help me to explain why this happened?
the following is the input file I used:
&cntrl
ntx=7, irest=1,
ntc=1, ntf=1, tol=0.0000001,
nstlim=25000,
ntpr=1, ntwr=10000,
dt=0.0005, vlimit=0.0,
cut=9.,
ntt=0, temp0=300.,
/
&ewald
nfft1=64,nfft2=64,nfft3=64,
skinnb=2.,
/
===========================================
Jun Wang, Ph.D.
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
Phone: (949) 824-9562
Email: jwang20.uci.edu
===========================================
Received on Wed Jan 16 2008 - 06:07:21 PST
